Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27282
- Core Entity Id
- 33508
- Source Entity Count
- 1
- Preferred Name
- Nematocyphol acetate
- Name En
- Pubchem Id
- 5320044
- Smiles Canonical
- CC(C)C1CCC2(C1C3(CCC4C(=CCC5C4(CCC(C5(C)C)OC(=O)C)C)C3(CC2)C)C)C
- Molecular Formula
- C32H52O2
- Molecular Weight
- 468.7660
- Inchikey
- YRPZEELVGGPGGI-DKONABMMSA-N
- Inchi
- InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-21(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(22)29/h10,20,22-23,25-27H,11-19H2,1-9H3/t22-,23?,25?,26+,27?,29-,30-,31-,32?/m1/s1
- Isomeric Smiles
- CC(C)[C@H]1CC[C@]2(C1C3(CCC4C(=CCC5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)[C@]3(CC2)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.5956
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nematocyphol acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nematocyphol acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nematocyphol acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大狼毒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA LANG DU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Large Euphorbia Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大狼毒DA LANG DULarge Euphorbia Root
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036534
Npass
NPC84656
Tcmid
1532225438
Sym Map
SMIT18864
Pub Chem
5320044
Tcmbank
TCMBANKIN024631
Itcmdb Generated
ITX-INGREDIENT-4F53C6145911
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-21(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(22)29/h10,20,22-23,25-27H,11-19H2,1-9H3/t22-,23?,25?,26+,27?,29-,30-,31-,32?/m1/s1
Mol Wt
468.7660000000003
Mol Log P
8.595600000000006
In Ch Ikey
YRPZEELVGGPGGI-DKONABMMSA-N
Tcm Name
大狼毒
Tcm Name2
DA LANG DU
Mol2 Path
/TCM_database/2007_3d_all/15330.mol2
Reference
232
Num Hdonors
0
Tcm Name En
Large Euphorbia Root
Drug Likeness
0.299
Num Hacceptors
2
Isomeric Smiles
CC(C)[C@H]1CC[C@]2(C1C3(CCC4C(=CCC5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)[C@]3(CC2)C)C)C
Canonical Smiles
CC(C)C1CCC2(C1C3(CCC4C(=CCC5C4(CCC(C5(C)C)OC(=O)C)C)C3(CC2)C)C)C
Molecular Formula
C32H52O2
Num Rotatable Bonds
2